General Information of the Compound
Compound ID
CP0469503
Compound Name
N-[4-[6-amino-5-cyano-2-[[6-[3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxopropyl]pyridin-2-yl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide
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Structure
Formula
C32H41N9O2S
Molecular Weight
615.808
Canonical SMILES
CCN(CC)CCN1CCN(CC1)C(=O)CCc1cccc(CSc2nc(N)c(C#N)c(n2)-c2ccc(NC(C)=O)cc2)n1
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InChI
InChI=1S/C32H41N9O2S/c1-4-39(5-2)15-16-40-17-19-41(20-18-40)29(43)14-13-25-7-6-8-27(36-25)22-44-32-37-30(28(21-33)31(34)38-32)24-9-11-26(12-10-24)35-23(3)42/h6-12H,4-5,13-20,22H2,1-3H3,(H,35,42)(H2,34,37,38)
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InChIKey
DMDJTLNTJHFQMG-UHFFFAOYSA-N
Physicochemical Property
logP
3.66178
Rotatable Bonds
13
Heavy Atom Count
44
Polar Areas
144.37
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
44

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11527363
SID: 16629256
ChEMBL ID
CHEMBL3235280
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 1 nM
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   LI
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Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 3 nM
   TI
   LI
   LO
   TS